CID 3075495

1h-indole-2-carboxylic acid, 3-(2-oxo-2-((2-(4-phenyl-1-piperazinyl)ethyl)amino)ethyl)-

Structural Information

Molecular Formula
C23H26N4O3
SMILES
C1CN(CCN1CCNC(=O)CC2=C(NC3=CC=CC=C32)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C23H26N4O3/c28-21(16-19-18-8-4-5-9-20(18)25-22(19)23(29)30)24-10-11-26-12-14-27(15-13-26)17-6-2-1-3-7-17/h1-9,25H,10-16H2,(H,24,28)(H,29,30)
InChIKey
GIRADLKYUOLESM-UHFFFAOYSA-N
Compound name
3-[2-oxo-2-[2-(4-phenylpiperazin-1-yl)ethylamino]ethyl]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2005 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.20778 196.1
[M+Na]+ 429.18972 199.4
[M-H]- 405.19322 199.4
[M+NH4]+ 424.23432 202.7
[M+K]+ 445.16366 192.6
[M+H-H2O]+ 389.19776 184.9
[M+HCOO]- 451.19870 209.2
[M+CH3COO]- 465.21435 202.3
[M+Na-2H]- 427.17517 195.9
[M]+ 406.19995 192.2
[M]- 406.20105 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.